rowan-python 0.0.5__tar.gz → 1.1.0__tar.gz

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (26) hide show
  1. rowan_python-1.1.0/.github/workflows/python-publish.yml +39 -0
  2. rowan_python-1.1.0/.gitignore +17 -0
  3. {rowan_python-0.0.5 → rowan_python-1.1.0}/PKG-INFO +6 -9
  4. {rowan_python-0.0.5 → rowan_python-1.1.0}/README.md +2 -1
  5. rowan_python-1.1.0/examples/run.py +18 -0
  6. rowan_python-1.1.0/pixi.lock +4333 -0
  7. rowan_python-1.1.0/pyproject.toml +37 -0
  8. rowan_python-1.1.0/rowan/__init__.py +10 -0
  9. rowan_python-1.1.0/rowan/calculation.py +11 -0
  10. rowan_python-1.1.0/rowan/client.py +50 -0
  11. rowan_python-1.1.0/rowan/constants.py +1 -0
  12. rowan_python-1.1.0/rowan/folder.py +97 -0
  13. rowan_python-1.1.0/rowan/rowan_rdkit/__init__.py +3 -0
  14. rowan_python-1.1.0/rowan/rowan_rdkit/chem_utils.py +610 -0
  15. {rowan_python-0.0.5 → rowan_python-1.1.0}/rowan/utils.py +22 -1
  16. rowan_python-1.1.0/rowan/workflow.py +139 -0
  17. rowan_python-0.0.5/pyproject.toml +0 -30
  18. rowan_python-0.0.5/rowan/__init__.py +0 -4
  19. rowan_python-0.0.5/rowan/client.py +0 -155
  20. rowan_python-0.0.5/rowan_python.egg-info/PKG-INFO +0 -32
  21. rowan_python-0.0.5/rowan_python.egg-info/SOURCES.txt +0 -11
  22. rowan_python-0.0.5/rowan_python.egg-info/dependency_links.txt +0 -1
  23. rowan_python-0.0.5/rowan_python.egg-info/requires.txt +0 -4
  24. rowan_python-0.0.5/rowan_python.egg-info/top_level.txt +0 -1
  25. rowan_python-0.0.5/setup.cfg +0 -4
  26. {rowan_python-0.0.5 → rowan_python-1.1.0}/LICENSE +0 -0
rowan_python-1.1.0/.github/workflows/python-publish.yml ADDED
@@ -0,0 +1,39 @@
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+ # This workflow will upload a Python Package using Twine when a release is created
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+ # For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python#publishing-to-package-registries
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+
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+ # This workflow uses actions that are not certified by GitHub.
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+ # They are provided by a third-party and are governed by
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+ # separate terms of service, privacy policy, and support
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+ # documentation.
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+
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+ name: Upload Python Package
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+
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+ on:
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+ release:
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+ types: [published]
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+
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+ permissions:
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+ contents: read
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+
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+ jobs:
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+ deploy:
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+
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+ runs-on: ubuntu-latest
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+
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+ steps:
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+ - uses: actions/checkout@v3
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+ - name: Set up Python
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+ uses: actions/setup-python@v3
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+ with:
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+ python-version: '3.x'
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+ - name: Install dependencies
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+ run: |
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+ python -m pip install --upgrade pip
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+ pip install build
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+ - name: Build package
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+ run: python -m build
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+ - name: Publish package
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+ uses: pypa/gh-action-pypi-publish@27b31702a0e7fc50959f5ad993c78deac1bdfc29
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+ with:
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+ user: __token__
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+ password: ${{ secrets.PYPI_API_TOKEN }}
rowan_python-1.1.0/.gitignore ADDED
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+ .DS_Store
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+ *.pyc
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+ #pyproject.toml
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+ *.swp
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+ dist/*
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+ MANIFEST
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+ __pycache__/
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+ *.py[cod]
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+ build/*
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+ *.egg-info
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+
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+ *.lprof
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+
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+ .ipynb_checkpoints/*
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+ .ipynb_checkpoints
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+
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+ test*
{rowan_python-0.0.5 → rowan_python-1.1.0}/PKG-INFO RENAMED
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- Metadata-Version: 2.1
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+ Metadata-Version: 2.4
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  Name: rowan-python
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- Version: 0.0.5
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+ Version: 1.1.0
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  Summary: Rowan Python Library
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- Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/rowan-client
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  Project-URL: Bug Tracker, https://github.com/rowansci/rowan-client/issues
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+ Author-email: Corin Wagen <corin@rowansci.com>
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+ License-File: LICENSE
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  Requires-Python: >=3.8
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  Description-Content-Type: text/markdown
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- License-File: LICENSE
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- Requires-Dist: cctk>=0.2.18
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- Requires-Dist: httpx>=0.25
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- Requires-Dist: numpy>=1.24
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- Requires-Dist: stjames>=0.0.23
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  # Rowan Python Library
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  [![pypi](https://img.shields.io/pypi/v/rowan-python.svg)](https://pypi.python.org/pypi/rowan-python)
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- [![Ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/charliermarsh/ruff/main/assets/badge/v1.json)](https://github.com/charliermarsh/ruff)
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+ [![pixi](https://img.shields.io/badge/Powered_by-Pixi-facc15)](https://pixi.sh)
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+ [![ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/charliermarsh/ruff/main/assets/badge/v1.json)](https://github.com/charliermarsh/ruff)
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  The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.
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{rowan_python-0.0.5 → rowan_python-1.1.0}/README.md RENAMED
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  # Rowan Python Library
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  [![pypi](https://img.shields.io/pypi/v/rowan-python.svg)](https://pypi.python.org/pypi/rowan-python)
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- [![Ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/charliermarsh/ruff/main/assets/badge/v1.json)](https://github.com/charliermarsh/ruff)
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+ [![pixi](https://img.shields.io/badge/Powered_by-Pixi-facc15)](https://pixi.sh)
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+ [![ruff](https://img.shields.io/endpoint?url=https://raw.githubusercontent.com/charliermarsh/ruff/main/assets/badge/v1.json)](https://github.com/charliermarsh/ruff)
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  The Rowan Python library provides convenient access to the Rowan API from applications written in the Python language.
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rowan_python-1.1.0/examples/run.py ADDED
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+ import cctk
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+ import rowan
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+
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+ rowan.api_key = "rowan-sk..."
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+ client = rowan.Client()
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+
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+ # load molecule by name (cctk can also load in a variety of file formats)
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+ molecule = cctk.Molecule.new_from_name("cyclobutane")
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+
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+ # run calculation remotely and return result
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+ result = client.compute(
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+ molecule,
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+ name="opt cyclobutane",
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+ method="b97-3c",
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+ tasks=["optimize", "charge", "dipole"]
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+ )
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+
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+ print(result)